(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one

C12H18O3 — CID 153251266

IUPAC(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one
SMILESCOC1C[C@@H]2C(C)=CCC(=O)C[C@@]2(C)O1
InChIInChI=1S/C12H18O3/c1-8-4-5-9(13)7-12(2)10(8)6-11(14-3)15-12/h4,10-11H,5-7H2,1-3H3/t10-,11?,12-/m1/s1
InChIKeyWTJMHFJXTGVCEQ-IGBJHFKCSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds1

About (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one

(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one (PubChem CID 153251266) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one.

Molecular Properties

Compound Name(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one
PubChem CID153251266
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one
SMILESCOC1C[C@@H]2C(C)=CCC(=O)C[C@@]2(C)O1
InChIInChI=1S/C12H18O3/c1-8-4-5-9(13)7-12(2)10(8)6-11(14-3)15-12/h4,10-11H,5-7H2,1-3H3/t10-,11?,12-/m1/s1
InChIKeyWTJMHFJXTGVCEQ-IGBJHFKCSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one?
The IUPAC name of (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one (CID 153251266) is (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one.
What is the SMILES notation for (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one?
The canonical SMILES for (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one is COC1C[C@@H]2C(C)=CCC(=O)C[C@@]2(C)O1.
What is the InChIKey of (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one?
The InChIKey is WTJMHFJXTGVCEQ-IGBJHFKCSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-4-5-9(13)7-12(2)10(8)6-11(14-3)15-12/h4,10-11H,5-7H2,1-3H3/t10-,11?,12-/m1/s1.
What are the key properties of (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one?
(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one is sourced from PubChem (CID 153251266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).